Information card for entry 2012153

Structure parameters

• Formula: C42 H50 O9
• Calculated formula: C42 H50 O9
• SMILES: O1CCOCCOc2c3COCc4c(OC)c(COCc5c1c(cc(c5)C)COCc1c(OC)c(COCc2cc(c3)C)cc(c1)C)cc(c4)C
• Title of publication: Methoxy-ether and crown-ether derivatives of tetrahomodioxa- and octahomotetraoxacalix[4]arenes
• Authors of publication: Masci, Bernardo; Saccheo, Stefano; Fonsi, Massimiliano; Varrone, Maurizio; Finelli, Marco; Nierlich, Martine; Thuéry, Pierre
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 8
• Pages of publication: 978 - 981
• a: 8.6669 ± 0.0006 Å
• b: 13.7665 ± 0.0011 Å
• c: 16.8072 ± 0.0009 Å
• α: 113.671 ± 0.004°
• β: 94.723 ± 0.004°
• γ: 97.119 ± 0.003°
• Cell volume: 1803.1 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0952
• Residual factor for significantly intense reflections: 0.0546
• Weighted residual factors for all reflections included in the refinement: 0.1353
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes